N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

C43H56N8O11S2 — CID 156819673

IUPACN-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)NC2CCN(CCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C(=O)NC2NC(c3ccccc3)CS2)C1
InChIInChI=1S/C43H56N8O11S2/c1-64(59,60)50-19-13-28(25-50)38(54)45-33(39(55)48-43-46-34(26-63-43)27-6-3-2-4-7-27)16-22-61-21-5-8-36(52)44-29-14-17-49(18-15-29)20-23-62-30-9-10-31-32(24-30)42(58)51(41(31)57)35-11-12-37(53)47-40(35)56/h2-4,6-7,9-10,24,28-29,33-35,43,46H,5,8,11-23,25-26H2,1H3,(H,44,52)(H,45,54)(H,48,55)(H,47,53,56)/t28?,33-,34?,35?,43?/m0/s1
InChIKeyCFMCNSDYPAYCJV-UMJVMIDZSA-N
MW925.10 g/mol
LogP0.48
Rot. Bonds19

About N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 156819673) has the molecular formula C43H56N8O11S2 and a molecular weight of 925.10 g/mol. Its IUPAC name is N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID156819673
Molecular FormulaC43H56N8O11S2
Molecular Weight925.10 g/mol
Exact Mass924.35
IUPAC NameN-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)NC2CCN(CCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C(=O)NC2NC(c3ccccc3)CS2)C1
InChIInChI=1S/C43H56N8O11S2/c1-64(59,60)50-19-13-28(25-50)38(54)45-33(39(55)48-43-46-34(26-63-43)27-6-3-2-4-7-27)16-22-61-21-5-8-36(52)44-29-14-17-49(18-15-29)20-23-62-30-9-10-31-32(24-30)42(58)51(41(31)57)35-11-12-37(53)47-40(35)56/h2-4,6-7,9-10,24,28-29,33-35,43,46H,5,8,11-23,25-26H2,1H3,(H,44,52)(H,45,54)(H,48,55)(H,47,53,56)/t28?,33-,34?,35?,43?/m0/s1
InChIKeyCFMCNSDYPAYCJV-UMJVMIDZSA-N
XLogP0.48
TPSA241.96 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.10
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 156819673) is N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)NC2CCN(CCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C(=O)NC2NC(c3ccccc3)CS2)C1.
What is the InChIKey of N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is CFMCNSDYPAYCJV-UMJVMIDZSA-N. The full InChI is InChI=1S/C43H56N8O11S2/c1-64(59,60)50-19-13-28(25-50)38(54)45-33(39(55)48-43-46-34(26-63-43)27-6-3-2-4-7-27)16-22-61-21-5-8-36(52)44-29-14-17-49(18-15-29)20-23-62-30-9-10-31-32(24-30)42(58)51(41(31)57)35-11-12-37(53)47-40(35)56/h2-4,6-7,9-10,24,28-29,33-35,43,46H,5,8,11-23,25-26H2,1H3,(H,44,52)(H,45,54)(H,48,55)(H,47,53,56)/t28?,33-,34?,35?,43?/m0/s1.
What are the key properties of N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 925.10 g/mol, XLogP of 0.48, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]amino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156819673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).